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Acta Cryst. (2009). E65, m134    [ doi:10.1107/S1600536808043596 ]

Poly[(3-nitrobenzoato)([mu]3-1,2,4-triazolato)cobalt(II)]

X.-L. Qi

Abstract top

In the title compound, [Co(C2H2N3)(C7H4NO4)]n, the CoII atom is five-coordinated by three triazolate ligands and one bidentate 3-nitrobenzoate anion in a distorted trigonal-bipyramidal geometry. The triazolate ligand bridges the CoII atoms, generating a two-dimensional net parallel to the ab plane, in which both the CoII atom and the triazolate ligand act as three-connected nodes. Two weak intermolecular C-H...O hydrogen bonds connect the nets.

Comment top

Recently, more and more attention is paid on the coordination chemistry about trz ligand or analogy ligand (Park et al., 2006; Yang et al., 2008; Zhai et al., 2007), driven by their intriguing topological matrix and potential applications.

The asymmetric unit of I is shown in Fig. 1. The CoII atom is five-coordinated by two L (3-nitrobenzoate anion) O atoms, three trz N atoms to give rise to a distorted trigonal-bipyramidal geometry. The Co—O/N bond lengths of 2.0008 (12)–2.3314 (12)Å (Table 1) are in the normal range (Zhang et al., 2008). The trz and L ligand adopt bridging and bidentate coordinated modes, respectively. As shown in Fig. 2a, the CoII atoms are combined together by trz ligands to generate a two-dimensional net parallel to the ab plane with the L ligands ligated on the two-dimensional net up and down. From a topological point of view, if considering the trz ligands and cobalt ions as three-connected nodes. Moreover, besides the presence of two weak intermolecular C—H···O hydrogen bonds, see Table 2, there is not other obvious supramolecular interactions between two-dimensional nets,

Related literature top

For metal–triazole complexes, see: Park et al. (2006); Yang et al. (2008); Zhai et al. (2007). For Co—O and Co—N bond lengths, see: Zhang et al. (2008).

Experimental top

CoCl2 (1.0 mmol), 3-nitrobenzoic acid (1 mmol) and triazole (1 mmol) were dissolved in water (10 ml). The solution was heated in a 25 ml Teflonlined reaction vessel at 433 K for ca 3 days and then cooled to room temperature. Purple crystals of the title compound were obtained in a yield of 78%.

Refinement top

All H atoms were positioned geometrically and refined using a riding model with C—H = 0.93 Å and with Uiso(H) = 1.2Ueq(C).

Computing details top

Data collection: SMART (Bruker, 2001); cell refinement: SAINT (Bruker, 2001); data reduction: SAINT (Bruker, 2001); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: SHELXTL (Sheldrick, 2008); software used to prepare material for publication: SHELXTL (Sheldrick, 2008).

Figures top
[Figure 1] Fig. 1. An ORTEP view of the asymmetric unit with 50% thermal ellipsoids for non-H atoms [symmetry codes: (A) -x + 1/2, y - 1/2, z; (B) x + 1/2, -y + 3/2, -z + 1].
[Figure 2] Fig. 2. a) View of the two-dimensional net onto the ab plane, formed by cobalt ions and trz ligands; b) View of the two-dimensional net built on three-connected trz and cobalt nodes.
Poly[(3-nitrobenzoato)(µ3-1,2,4-triazolato)cobalt(II)] top
Crystal data top
[Co(C2H2N3)(C7H4NO4)]F(000) = 1176
Mr = 293.11Dx = 1.797 Mg m−3
Orthorhombic, PbcaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2abCell parameters from 15896 reflections
a = 9.2419 (18) Åθ = 3.1–27.5°
b = 10.377 (2) ŵ = 1.60 mm−1
c = 22.597 (5) ÅT = 296 K
V = 2167.1 (8) Å3Block, purple
Z = 80.14 × 0.12 × 0.12 mm
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer		2477 independent reflections
Radiation source: sealed tube2245 reflections with I > 2σ(I)
graphiteRint = 0.029
Detector resolution: 8.192 pixels mm-1θmax = 27.5°, θmin = 3.1°
ω scansh = −12→11
Absorption correction: multi-scan
(SADABS; Sheldrick, 2004)		k = −13→12
Tmin = 0.802, Tmax = 0.826l = −29→29
19233 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.023Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.059H-atom parameters constrained
S = 1.04 w = 1/[σ2(Fo2) + (0.0278P)2 + 1.1998P]
where P = (Fo2 + 2Fc2)/3
2477 reflections(Δ/σ)max = 0.001
163 parametersΔρmax = 0.33 e Å−3
0 restraintsΔρmin = −0.28 e Å−3
Crystal data top
[Co(C2H2N3)(C7H4NO4)]V = 2167.1 (8) Å3
Mr = 293.11Z = 8
Orthorhombic, PbcaMo Kα radiation
a = 9.2419 (18) ŵ = 1.60 mm−1
b = 10.377 (2) ÅT = 296 K
c = 22.597 (5) Å0.14 × 0.12 × 0.12 mm
Data collection top
Bruker SMART 1K CCD area-detector
diffractometer		2477 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 2004)		2245 reflections with I > 2σ(I)
Tmin = 0.802, Tmax = 0.826Rint = 0.029
19233 measured reflectionsθmax = 27.5°
Refinement top
R[F2 > 2σ(F2)] = 0.023H-atom parameters constrained
wR(F2) = 0.059Δρmax = 0.33 e Å−3
S = 1.04Δρmin = −0.28 e Å−3
2477 reflectionsAbsolute structure: ?
163 parametersFlack parameter: ?
0 restraintsRogers parameter: ?
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.0918 (2)0.62096 (17)0.17212 (8)0.0358 (4)
C2−0.0058 (2)0.7078 (2)0.14920 (8)0.0470 (5)
H2−0.01980.71410.10850.056*
C3−0.0823 (3)0.7853 (2)0.18746 (9)0.0522 (6)
H3−0.14730.84570.17280.063*
C4−0.0620 (2)0.77306 (18)0.24798 (8)0.0406 (4)
H4−0.11570.82400.27380.049*
C50.1165 (2)0.60861 (16)0.23241 (7)0.0322 (4)
H50.18430.55030.24680.039*
C60.03721 (19)0.68583 (16)0.27043 (7)0.0295 (3)
C70.05354 (18)0.67429 (16)0.33614 (7)0.0290 (3)
C80.32376 (16)0.75394 (14)0.51070 (7)0.0253 (3)
H80.34250.68260.53440.030*
C90.22994 (17)0.87843 (13)0.44808 (6)0.0231 (3)
H90.16930.91180.41900.028*
Co10.08538 (2)0.615646 (17)0.442261 (8)0.01829 (7)
N10.21652 (13)0.75890 (11)0.47077 (5)0.0227 (2)
N20.39953 (13)0.86141 (12)0.51260 (5)0.0225 (3)
N30.33828 (13)0.94272 (11)0.47154 (5)0.0209 (2)
N40.1706 (2)0.53740 (17)0.13114 (7)0.0459 (4)
O1−0.00457 (13)0.75383 (12)0.36970 (5)0.0367 (3)
O20.12664 (15)0.58069 (12)0.35684 (5)0.0351 (3)
O30.2746 (2)0.47839 (18)0.14938 (7)0.0683 (5)
O40.1257 (2)0.53020 (16)0.08006 (6)0.0627 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0517 (11)0.0329 (9)0.0228 (8)−0.0083 (7)0.0032 (7)−0.0016 (6)
C20.0745 (14)0.0453 (11)0.0211 (8)−0.0027 (10)−0.0091 (8)0.0050 (8)
C30.0778 (16)0.0444 (12)0.0345 (10)0.0148 (10)−0.0150 (9)0.0058 (9)
C40.0592 (11)0.0331 (9)0.0295 (9)0.0079 (8)−0.0040 (8)0.0000 (7)
C50.0422 (9)0.0299 (8)0.0246 (8)−0.0020 (7)−0.0011 (7)0.0013 (6)
C60.0418 (9)0.0261 (8)0.0208 (7)−0.0037 (7)−0.0026 (6)0.0022 (6)
C70.0371 (8)0.0284 (8)0.0214 (7)−0.0058 (6)−0.0020 (6)0.0014 (6)
C80.0290 (7)0.0196 (7)0.0274 (7)−0.0033 (6)−0.0042 (6)0.0061 (6)
C90.0269 (7)0.0190 (7)0.0234 (7)−0.0015 (5)−0.0031 (5)0.0034 (5)
Co10.02203 (12)0.01445 (11)0.01838 (11)−0.00039 (6)0.00086 (7)0.00145 (7)
N10.0263 (6)0.0181 (6)0.0238 (6)−0.0032 (5)−0.0026 (5)0.0025 (5)
N20.0247 (6)0.0185 (6)0.0243 (6)−0.0015 (5)−0.0038 (5)0.0050 (5)
N30.0246 (6)0.0163 (6)0.0217 (6)−0.0005 (4)−0.0008 (4)0.0039 (5)
N40.0611 (11)0.0437 (9)0.0330 (8)−0.0104 (8)0.0139 (7)−0.0058 (7)
O10.0453 (7)0.0413 (7)0.0234 (6)0.0066 (6)−0.0001 (5)−0.0033 (5)
O20.0541 (7)0.0304 (6)0.0207 (5)0.0052 (6)−0.0027 (5)0.0020 (5)
O30.0667 (11)0.0791 (12)0.0590 (10)0.0140 (10)0.0135 (8)−0.0168 (9)
O40.1046 (13)0.0585 (10)0.0249 (7)−0.0100 (9)0.0117 (8)−0.0095 (7)
Geometric parameters (Å, °) top
C1—C21.376 (3)C8—N21.3175 (19)
C1—C51.388 (2)C8—N11.3414 (19)
C1—N41.463 (2)C8—H80.9300
C2—C31.376 (3)C9—N31.3149 (19)
C2—H20.9300C9—N11.3478 (18)
C3—C41.386 (3)C9—H90.9300
C3—H30.9300Co1—O12.3314 (12)
C4—C61.385 (2)Co1—O22.0008 (12)
C4—H40.9300Co1—N12.0232 (12)
C5—C61.385 (2)Co1—N2i2.0118 (12)
C5—H50.9300Co1—N3ii2.0385 (12)
C6—C71.497 (2)N2—N31.3759 (16)
C7—O11.243 (2)N4—O31.212 (2)
C7—O21.272 (2)N4—O41.229 (2)
C2—C1—C5122.56 (17)N1—C9—H9123.7
C2—C1—N4118.45 (17)O2—Co1—N2i132.33 (5)
C5—C1—N4118.98 (17)O2—Co1—N1109.04 (5)
C1—C2—C3118.87 (17)N2i—Co1—N1105.25 (5)
C1—C2—H2120.6O2—Co1—N3ii95.03 (5)
C3—C2—H2120.6N2i—Co1—N3ii103.60 (5)
C2—C3—C4119.79 (19)N1—Co1—N3ii109.64 (5)
C2—C3—H3120.1O2—Co1—O160.06 (5)
C4—C3—H3120.1N2i—Co1—O188.82 (5)
C6—C4—C3120.72 (18)N1—Co1—O189.18 (5)
C6—C4—H4119.6N3ii—Co1—O1153.26 (5)
C3—C4—H4119.6C8—N1—C9102.90 (12)
C6—C5—C1117.93 (16)C8—N1—Co1128.95 (10)
C6—C5—H5121.0C9—N1—Co1127.60 (10)
C1—C5—H5121.0C8—N2—N3106.17 (12)
C4—C6—C5120.10 (15)C8—N2—Co1iii124.78 (10)
C4—C6—C7118.83 (15)N3—N2—Co1iii128.36 (9)
C5—C6—C7121.04 (15)C9—N3—N2105.91 (11)
O1—C7—O2120.80 (14)C9—N3—Co1iv125.40 (10)
O1—C7—C6120.56 (15)N2—N3—Co1iv128.05 (9)
O2—C7—C6118.63 (15)O3—N4—O4123.81 (19)
N2—C8—N1112.47 (13)O3—N4—C1118.64 (17)
N2—C8—H8123.8O4—N4—C1117.55 (19)
N1—C8—H8123.8C7—O1—Co182.34 (10)
N3—C9—N1112.56 (13)C7—O2—Co196.61 (10)
N3—C9—H9123.7
C5—C1—C2—C3−0.2 (3)C7—Co1—N1—C925.56 (14)
N4—C1—C2—C3178.90 (19)N1—C8—N2—N30.24 (17)
C1—C2—C3—C4−1.2 (3)N1—C8—N2—Co1iii−170.88 (10)
C2—C3—C4—C61.7 (3)N1—C9—N3—N2−0.56 (17)
C2—C1—C5—C61.2 (3)N1—C9—N3—Co1iv170.84 (10)
N4—C1—C5—C6−177.94 (16)C8—N2—N3—C90.19 (16)
C3—C4—C6—C5−0.7 (3)Co1iii—N2—N3—C9170.89 (10)
C3—C4—C6—C7−178.94 (19)C8—N2—N3—Co1iv−170.91 (10)
C1—C5—C6—C4−0.7 (3)Co1iii—N2—N3—Co1iv−0.21 (18)
C1—C5—C6—C7177.51 (16)C2—C1—N4—O3166.47 (19)
C4—C6—C7—O1−10.4 (2)C5—C1—N4—O3−14.4 (3)
C5—C6—C7—O1171.35 (16)C2—C1—N4—O4−14.4 (3)
C4—C6—C7—O2168.80 (16)C5—C1—N4—O4164.78 (17)
C5—C6—C7—O2−9.4 (2)O2—C7—O1—Co1−4.03 (15)
N2—C8—N1—C9−0.55 (17)C6—C7—O1—Co1175.16 (15)
N2—C8—N1—Co1171.29 (10)O2—Co1—O1—C72.54 (10)
N3—C9—N1—C80.68 (17)N2i—Co1—O1—C7−139.56 (10)
N3—C9—N1—Co1−171.31 (10)N1—Co1—O1—C7115.17 (10)
O2—Co1—N1—C8−113.76 (13)N3ii—Co1—O1—C7−20.77 (16)
N2i—Co1—N1—C899.90 (13)O1—C7—O2—Co14.68 (18)
N3ii—Co1—N1—C8−10.96 (14)C6—C7—O2—Co1−174.52 (13)
O1—Co1—N1—C8−171.55 (13)N2i—Co1—O2—C753.70 (13)
O2—Co1—N1—C956.19 (14)N1—Co1—O2—C7−79.98 (11)
N2i—Co1—N1—C9−90.15 (13)N3ii—Co1—O2—C7167.23 (10)
N3ii—Co1—N1—C9158.99 (12)O1—Co1—O2—C7−2.47 (9)
O1—Co1—N1—C9−1.60 (13)
Symmetry codes: (i) x−1/2, −y+3/2, −z+1; (ii) −x+1/2, y−1/2, z; (iii) x+1/2, −y+3/2, −z+1; (iv) −x+1/2, y+1/2, z.
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
C3—H3···O2v0.932.543.250 (3)134
C8—H8···O4vi0.932.463.372 (2)169
Symmetry codes: (v) −x, y+1/2, −z+1/2; (vi) −x+1/2, −y+1, z+1/2.
Table 1
Selected geometric parameters (Å) top
Co1—O12.3314 (12)Co1—N2i2.0118 (12)
Co1—O22.0008 (12)Co1—N3ii2.0385 (12)
Co1—N12.0232 (12)
Symmetry codes: (i) x−1/2, −y+3/2, −z+1; (ii) −x+1/2, y−1/2, z.
Table 2
Hydrogen-bond geometry (Å, °) top
D—H···AD—HH···AD···AD—H···A
C3—H3···O2iii0.932.543.250 (3)134
C8—H8···O4iv0.932.463.372 (2)169
Symmetry codes: (iii) −x, y+1/2, −z+1/2; (iv) −x+1/2, −y+1, z+1/2.
references
References top

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Sheldrick, G. M. (2004). SADABS. University of Göttingen, Germany.

Sheldrick, G. M. (2008). Acta Cryst. A64, 112–122.

Yang, E.-C., Liu, Z.-Y., Wang, X.-G., Batten, S. R. & Zhao, X.-J. (2008). CrystEngComm, 10, 1140–1143.

Zhai, Q.-G., Lu, C.-Z., Wu, X.-Y. & Batten, S. R. (2007). Cryst. Growth Des. 7, 2332–2342.

Zhang, J., Chew, E., Chen, S.-M., Pham, J. T. H. & Bu, X.-H. (2008). Inorg. Chem. 47, 3495–3497.